GENERAL INFO

Title: 000170002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.630894323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4457 -0.4305 4.0541 4.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4357 -111.4903 -124.9114 -2.2531 -5.4505 5.6009

JOB |

Energies

Energy Value Units
SCF Done: -917.630907131 Eh
Zero-point correction 0.246829 Eh
Thermal correction to Energy 0.263591 Eh
Thermal correction to Enthalpy 0.264535 Eh
Thermal correction to Gibbs Free Energy 0.200821 Eh
Sum of electronic and zero-point Energies -917.384078 Eh
Sum of electronic and thermal Energies -917.367316 Eh
Sum of electronic and thermal Enthalpies -917.366372 Eh
Sum of electronic and thermal Free Energies -917.430086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3803 1.3031 3.9040 4.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9188 -109.7952 -127.1566 -3.5834 -3.9030 -1.1635

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